82A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N12 | sing | 1.37Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | C10 | sing | 1.45Å | 1.51Å | Aromatic |
| C14 | N15 | doub | 1.34Å | 1.32Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.46Å | Aromatic |
| N16 | N15 | sing | 1.34Å | 1.39Å | Aromatic |
| N16 | C18 | sing | 1.36Å | 1.34Å | Aromatic |
| N16 | HN16 | sing | 1.01Å | 1.00Å | |
| C18 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.44Å | 1.51Å | Aromatic |
| C20 | C26 | sing | 1.39Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.43Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C22 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C23 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C24 | CL25 | sing | 1.72Å | 1.73Å | |
| C24 | C26 | doub | 1.40Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| C27 | C34 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | C3 | sing | 1.51Å | 1.53Å | |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C29 | H29 | sing | 1.09Å | 1.08Å | |
| C30 | F31 | sing | 1.34Å | 1.35Å | |
| C30 | C32 | doub | 1.39Å | 1.42Å | Aromatic |
| O1 | C2 | sing | 1.42Å | 1.43Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21A | sing | 1.09Å | 1.10Å | |
| C2 | H22A | sing | 1.10Å | 1.10Å | |
| C3 | N5 | sing | 1.45Å | 1.48Å | |
| C3 | H3 | sing | 1.10Å | 1.10Å | |
| N5 | C6 | sing | 1.41Å | 1.36Å | |
| N5 | HN5 | sing | 1.02Å | 1.00Å | |
| C6 | O7 | doub | 1.26Å | 1.22Å | |
| C6 | C8 | sing | 1.43Å | 1.47Å | |
| C8 | N12 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N12 | HN12 | sing | 1.01Å | 1.00Å | |
| C28 | H28 | sing | 1.09Å | 1.08Å | |
| C32 | CL33 | sing | 1.72Å | 1.74Å | |
| C32 | C34 | sing | 1.40Å | 1.42Å | Aromatic |
| C34 | H34 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C11 | C10 | 109.2° | 107.7° |
| N12 | C11 | H11 | 125.4° | 120.4° |
| C11 | N12 | C8 | 109.1° | 109.6° |
| C11 | N12 | HN12 | 125.5° | 125.0° |
| C10 | C11 | H11 | 125.4° | 131.9° |
| C11 | C10 | C14 | 124.6° | 127.5° |
| C11 | C10 | C9 | 106.4° | 107.7° |
| C10 | C14 | N15 | 122.9° | 122.5° |
| C10 | C14 | C19 | 130.5° | 125.0° |
| C14 | C10 | C9 | 129.0° | 124.8° |
| N15 | C14 | C19 | 106.6° | 112.5° |
| C14 | N15 | N16 | 109.5° | 103.1° |
| C14 | C19 | C18 | 106.2° | 104.7° |
| C14 | C19 | C20 | 130.0° | 131.9° |
| N15 | N16 | C18 | 108.7° | 113.9° |
| N15 | N16 | HN16 | 125.7° | 118.3° |
| C18 | N16 | HN16 | 125.6° | 127.9° |
| N16 | C18 | C19 | 109.0° | 105.7° |
| N16 | C18 | H18 | 125.5° | 121.4° |
| C19 | C18 | H18 | 125.5° | 132.9° |
| C18 | C19 | C20 | 123.8° | 123.3° |
| C19 | C20 | C26 | 121.5° | 120.1° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| C26 | C20 | C21 | 118.9° | 120.0° |
| C20 | C26 | C24 | 120.3° | 120.0° |
| C20 | C26 | H26 | 119.9° | 120.0° |
| C20 | C21 | C22 | 120.3° | 120.0° |
| C20 | C21 | H21 | 119.8° | 120.9° |
| C22 | C21 | H21 | 119.9° | 119.1° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C22 | C23 | H23 | 119.9° | 119.2° |
| C24 | C23 | H23 | 119.8° | 120.7° |
| C23 | C24 | CL25 | 120.0° | 120.0° |
| C23 | C24 | C26 | 120.2° | 120.0° |
| CL25 | C24 | C26 | 119.8° | 120.0° |
| C24 | C26 | H26 | 119.9° | 119.9° |
| C34 | C27 | C28 | 119.6° | 121.6° |
| C34 | C27 | C3 | 120.3° | 119.2° |
| C27 | C34 | C32 | 120.1° | 119.2° |
| C27 | C34 | H34 | 120.0° | 120.5° |
| C28 | C27 | C3 | 120.1° | 119.2° |
| C27 | C28 | C29 | 120.4° | 119.2° |
| C27 | C28 | H28 | 119.8° | 121.3° |
| C27 | C3 | C2 | 110.5° | 112.5° |
| C27 | C3 | N5 | 107.7° | 110.8° |
| C27 | C3 | H3 | 110.5° | 109.4° |
| C30 | C29 | C28 | 120.2° | 120.0° |
| C30 | C29 | H29 | 119.9° | 120.0° |
| C29 | C30 | F31 | 119.3° | 119.3° |
| C29 | C30 | C32 | 119.9° | 120.0° |
| C28 | C29 | H29 | 119.9° | 120.0° |
| C29 | C28 | H28 | 119.8° | 119.5° |
| F31 | C30 | C32 | 120.8° | 120.7° |
| C30 | C32 | CL33 | 120.6° | 120.2° |
| C30 | C32 | C34 | 119.8° | 120.0° |
| C2 | O1 | HO1 | 109.5° | 106.6° |
| O1 | C2 | C3 | 110.5° | 109.3° |
| O1 | C2 | H21A | 109.1° | 107.7° |
| O1 | C2 | H22A | 108.9° | 108.2° |
| C3 | C2 | H21A | 109.1° | 111.0° |
| C3 | C2 | H22A | 108.9° | 112.0° |
| C2 | C3 | N5 | 111.2° | 110.7° |
| C2 | C3 | H3 | 107.1° | 108.3° |
| H21A | C2 | H22A | 110.3° | 108.6° |
| N5 | C3 | H3 | 109.9° | 104.8° |
| C3 | N5 | C6 | 122.2° | 124.5° |
| C3 | N5 | HN5 | 118.9° | 117.0° |
| C6 | N5 | HN5 | 118.9° | 118.4° |
| N5 | C6 | O7 | 120.8° | 120.6° |
| N5 | C6 | C8 | 119.6° | 117.9° |
| O7 | C6 | C8 | 119.6° | 121.5° |
| C6 | C8 | N12 | 125.8° | 123.7° |
| C6 | C8 | C9 | 126.4° | 128.4° |
| N12 | C8 | C9 | 107.8° | 107.8° |
| C8 | N12 | HN12 | 125.5° | 125.4° |
| C8 | C9 | C10 | 107.5° | 107.2° |
| C8 | C9 | H9 | 126.2° | 125.5° |
| C10 | C9 | H9 | 126.2° | 127.3° |
| CL33 | C32 | C34 | 119.6° | 119.8° |
| C32 | C34 | H34 | 119.9° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C11 | C10 | H11 | 180.0° | 180.0° |
| N12 | C11 | C10 | C14 | 179.7° | 179.9° |
| C11 | N12 | C8 | C6 | 179.4° | 180.0° |
| C11 | N12 | C8 | HN12 | 180.0° | 179.9° |
| C11 | N12 | C8 | C9 | 0.2° | 0.1° |
| N12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C10 | C14 | C9 | 179.7° | 179.9° |
| C11 | C10 | C14 | N15 | 16.8° | 150.1° |
| C11 | C10 | C14 | C19 | 163.0° | 30.1° |
| C10 | C11 | N12 | C8 | 0.0° | 0.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C11 | C10 | C9 | H9 | 179.8° | 180.0° |
| C10 | C11 | N12 | HN12 | 180.0° | 179.9° |
| H11 | C11 | C10 | C14 | 0.3° | 0.1° |
| H11 | C11 | N12 | C8 | 180.0° | 180.0° |
| H11 | C11 | C10 | C9 | 179.9° | 180.0° |
| H11 | C11 | N12 | HN12 | 0.0° | 0.1° |
| C10 | C14 | N15 | C19 | 179.8° | 179.9° |
| C10 | C14 | N15 | N16 | 179.8° | 179.9° |
| C10 | C14 | C19 | C18 | 179.8° | 179.9° |
| C10 | C14 | C19 | C20 | 0.4° | 0.3° |
| C14 | C10 | C9 | C8 | 179.6° | 180.0° |
| C14 | C10 | C9 | H9 | 0.4° | 0.1° |
| C14 | N15 | N16 | C18 | 0.0° | 0.0° |
| C14 | N15 | N16 | HN16 | 180.0° | 179.9° |
| N15 | C14 | C19 | C18 | 0.0° | 0.0° |
| N15 | C14 | C19 | C20 | 179.8° | 179.9° |
| N15 | C14 | C10 | C9 | 163.5° | 29.8° |
| C19 | C14 | N15 | N16 | 0.0° | 0.0° |
| C14 | C19 | C18 | N16 | 0.0° | 0.0° |
| C14 | C19 | C18 | C20 | 179.8° | 179.9° |
| C14 | C19 | C18 | H18 | 180.0° | 179.9° |
| C14 | C19 | C20 | C26 | 51.9° | 89.9° |
| C14 | C19 | C20 | C21 | 128.4° | 90.2° |
| C19 | C14 | C10 | C9 | 16.7° | 150.0° |
| N15 | N16 | C18 | HN16 | 180.0° | 179.9° |
| N15 | N16 | C18 | C19 | 0.0° | 0.0° |
| N15 | N16 | C18 | H18 | 180.0° | 179.9° |
| N16 | C18 | C19 | H18 | 180.0° | 179.9° |
| N16 | C18 | C19 | C20 | 179.8° | 179.9° |
| HN16 | N16 | C18 | C19 | 180.0° | 179.9° |
| HN16 | N16 | C18 | H18 | 0.0° | 0.2° |
| C18 | C19 | C20 | C26 | 128.4° | 89.9° |
| C18 | C19 | C20 | C21 | 51.3° | 90.0° |
| H18 | C18 | C19 | C20 | 0.2° | 0.0° |
| C19 | C20 | C26 | C21 | 179.7° | 179.9° |
| C19 | C20 | C21 | C22 | 179.9° | 179.9° |
| C19 | C20 | C21 | H21 | 0.1° | 0.1° |
| C19 | C20 | C26 | C24 | 179.9° | 179.9° |
| C19 | C20 | C26 | H26 | 0.1° | 0.0° |
| C26 | C20 | C21 | C22 | 0.2° | 0.0° |
| C26 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C26 | C24 | C23 | 0.4° | 0.0° |
| C20 | C26 | C24 | CL25 | 179.4° | 180.0° |
| C20 | C26 | C24 | H26 | 180.0° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C20 | C26 | C24 | 0.4° | 0.0° |
| C21 | C20 | C26 | H26 | 179.6° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.1° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| H21 | C21 | C22 | C23 | 180.0° | 180.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | CL25 | 179.6° | 180.0° |
| C22 | C23 | C24 | C26 | 0.2° | 0.1° |
| H22 | C22 | C23 | C24 | 180.0° | 180.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.0° |
| C23 | C24 | CL25 | C26 | 179.8° | 180.0° |
| C23 | C24 | C26 | H26 | 179.6° | 180.0° |
| H23 | C23 | C24 | CL25 | 0.3° | 0.0° |
| H23 | C23 | C24 | C26 | 179.8° | 180.0° |
| CL25 | C24 | C26 | H26 | 0.5° | 0.1° |
| C34 | C27 | C28 | C3 | 179.5° | 180.0° |
| C34 | C27 | C28 | C29 | 0.1° | 0.0° |
| C27 | C34 | C32 | C30 | 0.1° | 0.0° |
| C34 | C27 | C3 | C2 | 108.3° | 59.5° |
| C34 | C27 | C3 | N5 | 130.0° | 65.0° |
| C34 | C27 | C3 | H3 | 10.0° | 179.9° |
| C34 | C27 | C28 | H28 | 179.9° | 179.9° |
| C27 | C34 | C32 | CL33 | 179.9° | 180.0° |
| C27 | C34 | C32 | H34 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | H29 | 179.8° | 180.0° |
| C28 | C27 | C3 | C2 | 72.2° | 120.5° |
| C28 | C27 | C3 | N5 | 49.4° | 115.0° |
| C28 | C27 | C3 | H3 | 169.5° | 0.1° |
| C28 | C27 | C34 | C32 | 0.1° | 0.0° |
| C28 | C27 | C34 | H34 | 179.9° | 180.0° |
| C3 | C27 | C28 | C29 | 179.6° | 180.0° |
| C27 | C3 | C2 | O1 | 112.1° | 178.5° |
| C27 | C3 | C2 | N5 | 119.6° | 124.5° |
| C27 | C3 | C2 | H3 | 120.4° | 121.1° |
| C27 | C3 | C2 | H21A | 127.8° | 59.9° |
| C27 | C3 | C2 | H22A | 7.4° | 61.6° |
| C27 | C3 | N5 | H3 | 120.5° | 117.9° |
| C27 | C3 | N5 | C6 | 101.9° | 87.9° |
| C27 | C3 | N5 | HN5 | 78.1° | 88.0° |
| C3 | C27 | C28 | H28 | 0.4° | 0.1° |
| C3 | C27 | C34 | C32 | 179.6° | 180.0° |
| C3 | C27 | C34 | H34 | 0.4° | 0.0° |
| C30 | C29 | C28 | H29 | 180.0° | 180.0° |
| C29 | C30 | F31 | C32 | 180.0° | 180.0° |
| C30 | C29 | C28 | H28 | 179.9° | 179.9° |
| C29 | C30 | C32 | CL33 | 180.0° | 180.0° |
| C29 | C30 | C32 | C34 | 0.1° | 0.0° |
| C28 | C29 | C30 | F31 | 179.9° | 180.0° |
| C28 | C29 | C30 | C32 | 0.1° | 0.0° |
| H29 | C29 | C30 | F31 | 0.1° | 0.0° |
| H29 | C29 | C30 | C32 | 179.9° | 180.0° |
| H29 | C29 | C28 | H28 | 0.1° | 0.1° |
| F31 | C30 | C32 | CL33 | 0.1° | 0.0° |
| F31 | C30 | C32 | C34 | 179.9° | 180.0° |
| C30 | C32 | CL33 | C34 | 179.8° | 180.0° |
| C30 | C32 | C34 | H34 | 179.9° | 180.0° |
| O1 | C2 | C3 | H21A | 120.0° | 118.5° |
| O1 | C2 | C3 | H22A | 119.5° | 119.9° |
| O1 | C2 | H21A | H22A | 119.6° | 117.0° |
| O1 | C2 | C3 | N5 | 7.4° | 57.0° |
| O1 | C2 | C3 | H3 | 127.4° | 57.4° |
| HO1 | O1 | C2 | C3 | 164.9° | 148.1° |
| HO1 | O1 | C2 | H21A | 44.8° | 91.3° |
| HO1 | O1 | C2 | H22A | 75.6° | 25.9° |
| C3 | C2 | H21A | H22A | 119.6° | 123.5° |
| C2 | C3 | N5 | H3 | 118.3° | 116.6° |
| C2 | C3 | N5 | C6 | 136.9° | 146.6° |
| C2 | C3 | N5 | HN5 | 43.1° | 37.5° |
| H21A | C2 | C3 | N5 | 112.6° | 175.5° |
| H21A | C2 | C3 | H3 | 7.4° | 61.1° |
| H22A | C2 | C3 | N5 | 127.0° | 62.9° |
| H22A | C2 | C3 | H3 | 113.0° | 177.3° |
| C3 | N5 | C6 | HN5 | 180.0° | 175.9° |
| C3 | N5 | C6 | O7 | 0.2° | 0.0° |
| C3 | N5 | C6 | C8 | 177.9° | 178.9° |
| H3 | C3 | N5 | C6 | 18.6° | 30.0° |
| H3 | C3 | N5 | HN5 | 161.4° | 154.1° |
| N5 | C6 | O7 | C8 | 178.1° | 178.9° |
| N5 | C6 | C8 | N12 | 171.9° | 179.9° |
| N5 | C6 | C8 | C9 | 7.5° | 0.0° |
| HN5 | N5 | C6 | O7 | 179.8° | 175.9° |
| HN5 | N5 | C6 | C8 | 2.1° | 3.0° |
| O7 | C6 | C8 | N12 | 6.2° | 1.1° |
| O7 | C6 | C8 | C9 | 174.4° | 179.0° |
| C6 | C8 | N12 | C9 | 179.5° | 179.9° |
| C6 | C8 | C9 | C10 | 179.3° | 180.0° |
| C6 | C8 | C9 | H9 | 0.7° | 0.1° |
| C6 | C8 | N12 | HN12 | 0.6° | 0.1° |
| N12 | C8 | C9 | C10 | 0.2° | 0.1° |
| N12 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C8 | N12 | HN12 | 179.8° | 180.0° |
| CL33 | C32 | C34 | H34 | 0.1° | 0.0° |
